1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione

C21H30N2O2 — CID 66794271

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C21H30N2O2/c24-20(22-13-11-16-6-1-2-8-18(16)15-22)14-21(25)23-12-5-9-17-7-3-4-10-19(17)23/h8,10,16-17H,1-7,9,11-15H2
InChIKeyOCEKGDWXXAGAPJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.64
Rot. Bonds2

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione (PubChem CID 66794271) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
PubChem CID66794271
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C21H30N2O2/c24-20(22-13-11-16-6-1-2-8-18(16)15-22)14-21(25)23-12-5-9-17-7-3-4-10-19(17)23/h8,10,16-17H,1-7,9,11-15H2
InChIKeyOCEKGDWXXAGAPJ-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione (CID 66794271) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione is O=C(CC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The InChIKey is OCEKGDWXXAGAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-20(22-13-11-16-6-1-2-8-18(16)15-22)14-21(25)23-12-5-9-17-7-3-4-10-19(17)23/h8,10,16-17H,1-7,9,11-15H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione has a molecular weight of 342.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).